| SpectraBase Compound ID | 9t1zqfWptN7 |
|---|---|
| InChI | InChI=1S/C14H13Cl3O4/c1-2-3-6-20-13(18)4-5-14(19)21-12-8-10(16)9(15)7-11(12)17/h4-5,7-8H,2-3,6H2,1H3/b5-4+ |
| InChIKey | JCQGTZRZRUGTAR-SNAWJCMRSA-N |
| Mol Weight | 351.61 g/mol |
| Molecular Formula | C14H13Cl3O4 |
| Exact Mass | 349.987942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | PKd6SNHAuh |
|---|---|
| Name | Fumaric acid, butyl 2,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 349.987941995 u |
| Formula | C14H13Cl3O4 |
| InChI | InChI=1S/C14H13Cl3O4/c1-2-3-6-20-13(18)4-5-14(19)21-12-8-10(16)9(15)7-11(12)17/h4-5,7-8H,2-3,6H2,1H3/b5-4+ |
| InChIKey | JCQGTZRZRUGTAR-SNAWJCMRSA-N |
| Molecular Weight | 351.613 g/mol |
| SMILES | C(OC1=CC(=C(C=C1Cl)Cl)Cl)(\C=C\C(OCCCC)=O)=O |